PubChemLite - L-alanine, n-[[[(2s,5r)-5-(3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl)tetrahydro-2-furanyl]methoxy]phenoxyphosphinyl]-, (tert)-butyl ester (C22H30N3O8P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC(C)(C)C)NP(=O)(OC[C@@H]1CC[C@@H](O1)N2C=CC(=O)NC2=O)OC3=CC=CC=C3

InChI

InChI=1S/C22H30N3O8P/c1-15(20(27)32-22(2,3)4)24-34(29,33-16-8-6-5-7-9-16)30-14-17-10-11-19(31-17)25-13-12-18(26)23-21(25)28/h5-9,12-13,15,17,19H,10-11,14H2,1-4H3,(H,24,29)(H,23,26,28)/t15-,17-,19+,34?/m0/s1

InChIKey

VNWICCLHNSBKLN-JCIJGGONSA-N

Compound name

tert-butyl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	496.18434	211.5
[M+Na]+	518.16628	213.1
[M-H]-	494.16978	216.5
[M+NH4]+	513.21088	214.4
[M+K]+	534.14022	213.8
[M+H-H2O]+	478.17432	199.6
[M+HCOO]-	540.17526	230.0
[M+CH3COO]-	554.19091	236.9
[M+Na-2H]-	516.15173	210.6
[M]+	495.17651	215.1
[M]-	495.17761	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.18434

211.5

[M+Na]+

518.16628

213.1

[M-H]-

494.16978

216.5

[M+NH4]+

513.21088

214.4

[M+K]+

534.14022

213.8

[M+H-H2O]+

478.17432

199.6

[M+HCOO]-

540.17526

230.0

[M+CH3COO]-

554.19091

236.9

[M+Na-2H]-

516.15173

210.6

[M]+

495.17651

215.1

[M]-

495.17761

215.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

L-alanine, n-[[[(2s,5r)-5-(3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl)tetrahydro-2-furanyl]methoxy]phenoxyphosphinyl]-, (tert)-butyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe